| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1C[C@@H](CN(C1)C(=O)c2ccccc2NC(=O)CCCC[C@H]3[C@@H]4[C@H](CS3)NC(=O)N4)C |
| Molar mass | 458.23516 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.47985 |
| Number of basis functions | 552 |
| Zero Point Vibrational Energy | 0.60753 |
| InChI | InChI=1/C24H34N4O3S/c1-15-11-16(2)13-28(12-15)23(30)17-7-3-4-8-18(17)25-21(29)10-6-5-9-20-22-19(14-32-20)26-24(31)27-22/h3-4,7-8,15-16,19-20,22H,5-6,9-14H2,1-2H3,(H,25,29)(H2,26,27,31)/t15-,16+,19-,20-,22-/m0/s1/f/h25-27H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -1768.020083 |
| Input SMILES | C[C@@H]1C[C@H](C)CN(C1)C(=O)c1ccccc1NC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2 |
| Number of orbitals | 552 |
| Number of virtual orbitals | 429 |
| Standard InChI | InChI=1S/C24H34N4O3S/c1-15-11-16(2)13-28(12-15)23(30)17-7-3-4-8-18(17)25-21(29)10-6-5-9-20-22-19(14-32-20)26-24(31)27-22/h3-4,7-8,15-16,19-20,22H,5-6,9-14H2,1-2H3,(H,25,29)(H2,26,27,31)/t15-,16+,19-,20-,22-/m0/s1 |
| Total Energy | -1767.990281 |
| Entropy | 3.304008D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1767.989337 |
| Standard InChI Key | InChIKey=OVEZIRMWZWUPNS-OMDNBMQFSA-N |
| Final Isomeric SMILES | C[C@@H]1C[C@H](C)CN(C1)C(=O)[C]2[CH][CH][CH][CH][C]2NC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34 |
| SMILES | C[C@@H]1C[C@H](C)CN(C1)C(=O)[C]1[CH][CH][CH][CH][C]1NC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2 |
| Gibbs energy | -1768.087846 |
| Thermal correction to Energy | 0.637333 |
| Thermal correction to Enthalpy | 0.638277 |
| Thermal correction to Gibbs energy | 0.539767 |
