| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | [H]/N=C\1/[C@H](SC(=C1C(=O)N[C@H]2CCCC[C@@H]2C)NCC(C)C)C(=O)Nc3c(c4c(s3)CCC4)C(=O)OC |
| Molar mass | 532.2178 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.75766 |
| Number of basis functions | 620 |
| Zero Point Vibrational Energy | 0.649045 |
| InChI | InChI=1/C26H40N4O4S2/c1-13(2)12-28-24-19(22(31)29-16-10-6-5-8-14(16)3)20(27)21(36-24)23(32)30-25-18(26(33)34-4)15-9-7-11-17(15)35-25/h13-14,16,18-19,21,24-25,27-28H,5-12H2,1-4H3,(H,29,31)(H,30,32)/t14-,16-,18+,19-,21-,24-,25+/m0/s1/f/h29-30H |
| Number of occupied orbitals | 142 |
| Energy at 0K | -2317.203427 |
| Input SMILES | COC(=O)c1c(NC(=O)[C@H]2SC(=C(C2=N)C(=O)N[C@H]2CCCC[C@@H]2C)NCC(C)C)sc2c1CCC2 |
| Number of orbitals | 620 |
| Number of virtual orbitals | 478 |
| Standard InChI | InChI=1S/C26H40N4O4S2/c1-13(2)12-28-24-19(22(31)29-16-10-6-5-8-14(16)3)20(27)21(36-24)23(32)30-25-18(26(33)34-4)15-9-7-11-17(15)35-25/h13-14,16,18-19,21,24-25,27-28H,5-12H2,1-4H3,(H,29,31)(H,30,32)/t14-,16-,18+,19-,21-,24-,25+/m0/s1 |
| Total Energy | -2317.16813 |
| Entropy | 3.684052D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2317.167186 |
| Standard InChI Key | InChIKey=VCJMPQKOCJHDRE-MQHBIFGCSA-N |
| Final Isomeric SMILES | COC(=O)[C@H]1[C@H](NC(=O)[C@H]2S[C@H](NCC(C)C)[C@H](C(=O)N[C@H]3CCCC[C@@H]3C)C2=N)SC4=C1CCC4 |
| SMILES | COC(=O)[C@H]1[C@H](NC(=O)[C@H]2S[C@@H]([C@@H](C2=N)C(=O)N[C@H]2CCCC[C@@H]2C)NCC(C)C)SC2=C1CCC2 |
| Gibbs energy | -2317.277026 |
| Thermal correction to Energy | 0.684341 |
| Thermal correction to Enthalpy | 0.685286 |
| Thermal correction to Gibbs energy | 0.575446 |
