| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCNC(=O)NC(=O)[C@@H](C)Sc1nnc2n1c3ccccc3c(=O)n2c4ccc(cc4C)C |
| Molar mass | 476.25696 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.66272 |
| Number of basis functions | 571 |
| Zero Point Vibrational Energy | 0.637293 |
| InChI | InChI=1/C23H36N6O3S/c1-5-24-21(32)25-19(30)15(4)33-23-27-26-22-28(17-11-10-13(2)12-14(17)3)20(31)16-8-6-7-9-18(16)29(22)23/h13-18H,5-12H2,1-4H3,(H2,24,25,30,32)/t13-,14+,15+,16+,17-,18+/m0/s1/f/h24-25H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -1840.146245 |
| Input SMILES | CCNC(=O)NC(=O)[C@H](Sc1nnc2n1c1ccccc1c(=O)n2c1ccc(cc1C)C)C |
| Number of orbitals | 571 |
| Number of virtual orbitals | 443 |
| Standard InChI | InChI=1S/C23H36N6O3S/c1-5-24-21(32)25-19(30)15(4)33-23-27-26-22-28(17-11-10-13(2)12-14(17)3)20(31)16-8-6-7-9-18(16)29(22)23/h13-18H,5-12H2,1-4H3,(H2,24,25,30,32)/t13-,14+,15+,16+,17-,18+/m0/s1 |
| Total Energy | -1840.11478 |
| Entropy | 3.313366D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1840.113836 |
| Standard InChI Key | InChIKey=VIGBVVRZSOGBPH-UIGZQWRCSA-N |
| Final Isomeric SMILES | CCNC(=O)NC(=O)[C@@H](C)S[C]1[N][N][C]2N1[C@@H]3CCCC[C@H]3C(=O)N2[C@H]4CC[C@H](C)C[C@H]4C |
| SMILES | CCNC(=O)NC(=O)[C@H](S[C]1[N][N][C]2[N@@]1[C@@H]1CCCC[C@H]1C(=O)N2[C@H]1CC[C@@H](C[C@H]1C)C)C |
| Gibbs energy | -1840.212624 |
| Thermal correction to Energy | 0.668758 |
| Thermal correction to Enthalpy | 0.669702 |
| Thermal correction to Gibbs energy | 0.570914 |
