| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1C)N([C@H](c2ccc(cc2)OC)C(=O)NCCOC)C(=O)c3c(c(ns3)C(=O)N)N |
| Molar mass | 511.18894 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.11657 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.562227 |
| InChI | InChI=1/C25H33N5O5S/c1-14-5-8-17(13-15(14)2)30(25(33)22-19(26)20(23(27)31)29-36-22)21(24(32)28-11-12-34-3)16-6-9-18(35-4)10-7-16/h5-10,13,19-22,29H,11-12,26H2,1-4H3,(H2,27,31)(H,28,32)/t19-,20+,21+,22+/m0/s1/f/h28H,27H2 |
| Number of occupied orbitals | 135 |
| Energy at 0K | -2007.117128 |
| Input SMILES | COCCNC(=O)[C@H](N(C(=O)c1snc(c1N)C(=O)N)c1ccc(c(c1)C)C)c1ccc(cc1)OC |
| Number of orbitals | 602 |
| Number of virtual orbitals | 467 |
| Standard InChI | InChI=1S/C25H33N5O5S/c1-14-5-8-17(13-15(14)2)30(25(33)22-19(26)20(23(27)31)29-36-22)21(24(32)28-11-12-34-3)16-6-9-18(35-4)10-7-16/h5-10,13,19-22,29H,11-12,26H2,1-4H3,(H2,27,31)(H,28,32)/t19-,20+,21+,22+/m0/s1 |
| Total Energy | -2007.082617 |
| Entropy | 3.597887D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2007.081673 |
| Standard InChI Key | InChIKey=ZTVDJZOKFQFRLT-DXBBTUNJSA-N |
| Final Isomeric SMILES | COCCNC(=O)[C@H](N(C(=O)[C@@H]1SN[C@H]([C@@H]1N)C(N)=O)c2ccc(C)c(C)c2)c3ccc(OC)cc3 |
| SMILES | COCCNC(=O)[C@H](N(C(=O)[C@@H]1SN[C@H]([C@@H]1N)C(=O)N)c1ccc(c(c1)C)C)c1ccc(cc1)OC |
| Gibbs energy | -2007.188944 |
| Thermal correction to Energy | 0.596738 |
| Thermal correction to Enthalpy | 0.597682 |
| Thermal correction to Gibbs energy | 0.490411 |
