| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[NH+](CCCNC(=O)c1c(c2ccc(cc2[nH]1)OC)Sc3ccc(cc3)Cl)C4CCCCC4 |
| Molar mass | 486.1982 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.01915 |
| Number of basis functions | 569 |
| Zero Point Vibrational Energy | 0.602035 |
| InChI | InChI=1/C26H33ClN3O2S/c1-30(19-7-4-3-5-8-19)16-6-15-28-26(31)24-25(33-21-12-9-18(27)10-13-21)22-14-11-20(32-2)17-23(22)29-24/h9-14,17,19,29-30H,3-8,15-16H2,1-2H3,(H,28,31)/f/h28H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -2173.065775 |
| Input SMILES | COc1ccc2c(c1)[nH]c(c2Sc1ccc(cc1)Cl)C(=O)NCCC[NH+](C1CCCCC1)C |
| Number of orbitals | 569 |
| Number of virtual orbitals | 440 |
| Standard InChI | InChI=1S/C26H33ClN3O2S/c1-30(19-7-4-3-5-8-19)16-6-15-28-26(31)24-25(33-21-12-9-18(27)10-13-21)22-14-11-20(32-2)17-23(22)29-24/h9-14,17,19,29-30H,3-8,15-16H2,1-2H3,(H,28,31) |
| Total Energy | -2173.035518 |
| Entropy | 3.327151D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2173.034574 |
| Standard InChI Key | InChIKey=KCOBHLIXYJOECV-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]2[C]([CH]1)NC(=C2S[C]3[CH][CH][C](Cl)[CH][CH]3)C(=O)NCCC[NH](C)C4CCCCC4 |
| SMILES | CO[C]1[CH][CH][C]2[C]([CH]1)NC(=[C]2S[C]1[CH][CH][C]([CH][CH]1)Cl)C(=O)NCCC[NH](C1CCCCC1)C |
| Gibbs energy | -2173.133773 |
| Thermal correction to Energy | 0.632291 |
| Thermal correction to Enthalpy | 0.633236 |
| Thermal correction to Gibbs energy | 0.534037 |
