| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H]1CCc2c(sc3c2c(=O)n(c(n3)SCC(=O)N4CCCCC4)C[C@@H]5CCCO5)C1 |
| Molar mass | 461.18069 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.73753 |
| Number of basis functions | 535 |
| Zero Point Vibrational Energy | 0.562893 |
| InChI | InChI=1/C23H31N3O3S2/c1-15-7-8-17-18(12-15)31-21-20(17)22(28)26(13-16-6-5-11-29-16)23(24-21)30-14-19(27)25-9-3-2-4-10-25/h15-16H,2-14H2,1H3/t15-,16-/m0/s1 |
| Number of occupied orbitals | 123 |
| Energy at 0K | -2071.465189 |
| Input SMILES | C[C@H]1CCc2c(C1)sc1c2c(=O)n(c(n1)SCC(=O)N1CCCCC1)C[C@@H]1CCCO1 |
| Number of orbitals | 535 |
| Number of virtual orbitals | 412 |
| Standard InChI | InChI=1S/C23H31N3O3S2/c1-15-7-8-17-18(12-15)31-21-20(17)22(28)26(13-16-6-5-11-29-16)23(24-21)30-14-19(27)25-9-3-2-4-10-25/h15-16H,2-14H2,1H3/t15-,16-/m0/s1 |
| Total Energy | -2071.43755 |
| Entropy | 3.045715D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2071.436606 |
| Standard InChI Key | InChIKey=KSBVMTXHECDBRX-HOTGVXAUSA-N |
| Final Isomeric SMILES | C[C@H]1CCC2=C(C1)S[C]3[N][C](SCC(=O)N4CCCCC4)N(C[C@@H]5CCCO5)C(=O)[C]23 |
| SMILES | C[C@H]1CC[C]2=C(C1)S[C]1[C]2C(=O)N([C]([N]1)SC[C]([N]1CCCCC1)=O)C[C@@H]1CCCO1 |
| Gibbs energy | -2071.527414 |
| Thermal correction to Energy | 0.590532 |
| Thermal correction to Enthalpy | 0.591476 |
| Thermal correction to Gibbs energy | 0.500668 |
