| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COCCNC(=O)[C@@H](c1ccc2c(c1)cccn2)N(Cc3ccco3)C(=O)c4c(c(ns4)C(=O)N)N |
| Molar mass | 508.15289 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.05589 |
| Number of basis functions | 592 |
| Zero Point Vibrational Energy | 0.5051 |
| InChI | InChI=1/C24H32N6O5S/c1-34-11-9-28-23(32)20(15-6-7-17-14(12-15)4-2-8-27-17)30(13-16-5-3-10-35-16)24(33)21-18(25)19(22(26)31)29-36-21/h2-7,10,12,14,17-21,27,29H,8-9,11,13,25H2,1H3,(H2,26,31)(H,28,32)/t14-,17+,18+,19-,20+,21+/m0/s1/f/h28H,26H2 |
| Number of occupied orbitals | 133 |
| Energy at 0K | -2020.819058 |
| Input SMILES | COCCNC(=O)[C@H](N(C(=O)c1snc(c1N)C(=O)N)Cc1ccco1)c1ccc2c(c1)cccn2 |
| Number of orbitals | 592 |
| Number of virtual orbitals | 459 |
| Standard InChI | InChI=1S/C24H32N6O5S/c1-34-11-9-28-23(32)20(15-6-7-17-14(12-15)4-2-8-27-17)30(13-16-5-3-10-35-16)24(33)21-18(25)19(22(26)31)29-36-21/h2-7,10,12,14,17-21,27,29H,8-9,11,13,25H2,1H3,(H2,26,31)(H,28,32)/t14-,17+,18+,19-,20+,21+/m0/s1 |
| Total Energy | -2020.787551 |
| Entropy | 3.418715D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2020.786607 |
| Standard InChI Key | InChIKey=JHRSCCZRDOAKQZ-OYQCXUJZSA-N |
| Final Isomeric SMILES | COCCNC(=O)[C@H](N(Cc1occc1)C(=O)[C@@H]2SN[C@@H]([C@H]2N)C(N)=O)C3=C[C@@H]4C=CCN[C@@H]4C=C3 |
| SMILES | COCCNC(=O)[C@H](N(C(=O)[C@@H]1SN[C@@H]([C@H]1N)C(=O)N)Cc1ccco1)C1=C[C@H]2[C@@H](C=C1)NCC=C2 |
| Gibbs energy | -2020.888536 |
| Thermal correction to Energy | 0.536606 |
| Thermal correction to Enthalpy | 0.537551 |
| Thermal correction to Gibbs energy | 0.435621 |
