| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1CCC(CC1)NC(=O)CSc2nc3c(c4c(s3)CCCC4)c(=O)n2CCC[NH+](C)C |
| Molar mass | 477.2358 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.49371 |
| Number of basis functions | 562 |
| Zero Point Vibrational Energy | 0.644181 |
| InChI | InChI=1/C24H37N4O2S2/c1-16-9-11-17(12-10-16)25-20(29)15-31-24-26-22-21(18-7-4-5-8-19(18)32-22)23(30)28(24)14-6-13-27(2)3/h16-17,27H,4-15H2,1-3H3,(H,25,29)/t16-,17-/f/h25H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -2092.144068 |
| Input SMILES | C[NH+](CCCn1c(SCC(=O)NC2CCC(CC2)C)nc2c(c1=O)c1CCCCc1s2)C |
| Number of orbitals | 562 |
| Number of virtual orbitals | 434 |
| Standard InChI | InChI=1S/C24H37N4O2S2/c1-16-9-11-17(12-10-16)25-20(29)15-31-24-26-22-21(18-7-4-5-8-19(18)32-22)23(30)28(24)14-6-13-27(2)3/h16-17,27H,4-15H2,1-3H3,(H,25,29)/t16-,17- |
| Total Energy | -2092.112917 |
| Entropy | 3.358477D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2092.111973 |
| Standard InChI Key | InChIKey=ZSJHKTMYBLPSOX-QAQDUYKDSA-N |
| Final Isomeric SMILES | C[C@@H]1CC[C@H](CC1)NC(=O)CSC2=N[C]3SC4=C(CCCC4)[C]3C(=O)N2CCC[NH](C)C |
| SMILES | C[C@@H]1CC[C@H](CC1)[NH][C](=O)CSC1=N[C]2SC3=[C]([C]2[C](=O)N1CCC[NH](C)C)CCCC3 |
| Gibbs energy | -2092.212106 |
| Thermal correction to Energy | 0.675332 |
| Thermal correction to Enthalpy | 0.676276 |
| Thermal correction to Gibbs energy | 0.576143 |
