| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)[C@H]1CCCN(C1)/C(=C/C2=CSC3=NC(=C([C@@H](N23)c4ccc(cc4C)C)C(=O)OC)C)/[O-] |
| Molar mass | 510.20627 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.28063 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.59787 |
| InChI | InChI=1/C27H32N3O5S/c1-6-35-25(32)19-8-7-11-29(14-19)22(31)13-20-15-36-27-28-18(4)23(26(33)34-5)24(30(20)27)21-10-9-16(2)12-17(21)3/h9-10,12-13,15,19,24H,6-8,11,14H2,1-5H3/t19-,24-/m0/s1 |
| Number of occupied orbitals | 136 |
| Energy at 0K | -1975.691894 |
| Input SMILES | CCOC(=O)[C@H]1CCCN(C1)/C(=C/C1=CSC2=NC(=C([C@@H](N12)c1ccc(cc1C)C)C(=O)OC)C)/[O-] |
| Number of orbitals | 608 |
| Number of virtual orbitals | 472 |
| Standard InChI | InChI=1S/C27H32N3O5S/c1-6-35-25(32)19-8-7-11-29(14-19)22(31)13-20-15-36-27-28-18(4)23(26(33)34-5)24(30(20)27)21-10-9-16(2)12-17(21)3/h9-10,12-13,15,19,24H,6-8,11,14H2,1-5H3/t19-,24-/m0/s1 |
| Total Energy | -1975.657929 |
| Entropy | 3.538823D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1975.656984 |
| Standard InChI Key | InChIKey=IPWGHRUQYOJTSI-CYFREDJKSA-N |
| Final Isomeric SMILES | CCOC(=O)[C@H]1CCCN(C1)[C]([O])[CH]C2=CS[C]3[N][C](C)[C]([C@H]([C]4[CH][CH][C](C)[CH][C]4C)N23)C(=O)OC |
| SMILES | CCOC(=O)[C@H]1CCCN(C1)[C]([CH][C]1=CS[C]2[N]1[C@H]([C]([C]([N]2)C)[C](=O)OC)[C]1[CH][CH][C]([CH][C]1C)C)[O] |
| Gibbs energy | -1975.762494 |
| Thermal correction to Energy | 0.631835 |
| Thermal correction to Enthalpy | 0.63278 |
| Thermal correction to Gibbs energy | 0.52727 |
