| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCN(CCCC)S(=O)(=O)c1ccc(cc1)C(=O)/N=c\2/n(c3ccc(cc3s2)C)CCOCC |
| Molar mass | 543.31645 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 13.18109 |
| Number of basis functions | 646 |
| Zero Point Vibrational Energy | 0.809064 |
| InChI | InChI=1/C27H53N3O4S2/c1-5-8-16-29(17-9-6-2)36(32,33)23-13-11-22(12-14-23)26(31)28-27-30(18-19-34-7-3)24-15-10-21(4)20-25(24)35-27/h21-25,27,32-33H,5-20H2,1-4H3,(H,28,31)/t21-,22-,23-,24+,25+,27+/m0/s1/f/h28H |
| Number of occupied orbitals | 148 |
| Energy at 0K | -2307.945695 |
| Input SMILES | CCCCN(S(=O)(=O)c1ccc(cc1)C(=O)/N=c/1\sc2c(n1CCOCC)ccc(c2)C)CCCC |
| Number of orbitals | 646 |
| Number of virtual orbitals | 498 |
| Standard InChI | InChI=1S/C27H53N3O4S2/c1-5-8-16-29(17-9-6-2)36(32,33)23-13-11-22(12-14-23)26(31)28-27-30(18-19-34-7-3)24-15-10-21(4)20-25(24)35-27/h21-25,27,32-33H,5-20H2,1-4H3,(H,28,31)/t21-,22-,23-,24+,25+,27+/m0/s1 |
| Total Energy | -2307.907574 |
| Entropy | 3.913332D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2307.90663 |
| Standard InChI Key | InChIKey=VUAPHHQNBJLHHJ-DUVFKKOISA-N |
| Final Isomeric SMILES | CCCCN(CCCC)[S](O)(O)[C@@H]1CC[C@H](CC1)C(=O)N[C@H]2S[C@@H]3C[C@@H](C)CC[C@H]3N2CCOCC |
| SMILES | CCCCN(S([C@@H]1CC[C@H](CC1)C(=O)N[C@H]1S[C@H]2[C@H](N1CCOCC)CC[C@@H](C2)C)(O)O)CCCC |
| Gibbs energy | -2308.023306 |
| Thermal correction to Energy | 0.847185 |
| Thermal correction to Enthalpy | 0.848129 |
| Thermal correction to Gibbs energy | 0.731453 |
