| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(c2c(c3ccccc3[nH]2)C[C@@H]4N1C(=O)CN(C4=O)N(C(=O)c5cccs5)C(=O)c6cccs6)C |
| Molar mass | 518.10825 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.80636 |
| Number of basis functions | 592 |
| Zero Point Vibrational Energy | 0.477359 |
| InChI | InChI=1/C26H22N4O4S2/c1-26(2)22-16(15-7-3-4-8-17(15)27-22)13-18-23(32)28(14-21(31)29(18)26)30(24(33)19-9-5-11-35-19)25(34)20-10-6-12-36-20/h3-12,18,27H,13-14H2,1-2H3/t18-/m0/s1 |
| Number of occupied orbitals | 135 |
| Energy at 0K | -2309.152306 |
| Input SMILES | O=C(N(C(=O)c1cccs1)N1CC(=O)N2[C@H](C1=O)Cc1c(C2(C)C)[nH]c2c1cccc2)c1cccs1 |
| Number of orbitals | 592 |
| Number of virtual orbitals | 457 |
| Standard InChI | InChI=1S/C26H22N4O4S2/c1-26(2)22-16(15-7-3-4-8-17(15)27-22)13-18-23(32)28(14-21(31)29(18)26)30(24(33)19-9-5-11-35-19)25(34)20-10-6-12-36-20/h3-12,18,27H,13-14H2,1-2H3/t18-/m0/s1 |
| Total Energy | -2309.123078 |
| Entropy | 3.159416D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2309.122133 |
| Standard InChI Key | InChIKey=RIQWCNUTEKZUDY-SFHVURJKSA-N |
| Final Isomeric SMILES | CC1(C)N2[C@@H](Cc3c1[nH]c4ccccc34)C(=O)N(CC2=O)N(C(=O)c5sccc5)C(=O)c6sccc6 |
| SMILES | O=C(N(C(=O)c1cccs1)N1CC(=O)N2[C@H](C1=O)Cc1c(C2(C)C)[nH]c2c1cccc2)c1cccs1 |
| Gibbs energy | -2309.216331 |
| Thermal correction to Energy | 0.506587 |
| Thermal correction to Enthalpy | 0.507532 |
| Thermal correction to Gibbs energy | 0.413334 |
