| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)c1cc(cc(c1O)C(C)(C)C)SCC(=O)NCCC2=c3cc(ccc3=[NH+]C2)OC |
| Molar mass | 469.25249 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.04905 |
| Number of basis functions | 573 |
| Zero Point Vibrational Energy | 0.644358 |
| InChI | InChI=1/C27H37N2O3S/c1-26(2,3)21-13-19(14-22(25(21)31)27(4,5)6)33-16-24(30)28-11-10-17-15-29-23-9-8-18(32-7)12-20(17)23/h8-9,12-14,29,31H,10-11,15-16H2,1-7H3,(H,28,30)/f/h28H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -1774.133308 |
| Input SMILES | COc1ccc2=[NH+]CC(=c2c1)CCNC(=O)CSc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C |
| Number of orbitals | 573 |
| Number of virtual orbitals | 447 |
| Standard InChI | InChI=1S/C27H37N2O3S/c1-26(2,3)21-13-19(14-22(25(21)31)27(4,5)6)33-16-24(30)28-11-10-17-15-29-23-9-8-18(32-7)12-20(17)23/h8-9,12-14,29,31H,10-11,15-16H2,1-7H3,(H,28,30) |
| Total Energy | -1774.100428 |
| Entropy | 3.410297D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1774.099484 |
| Standard InChI Key | InChIKey=MNONNHVGUWYTRM-UHFFFAOYSA-N |
| Final Isomeric SMILES | COC1=CC2=C(CCNC(=O)CS[C]3[CH][C]([C](O)[C]([CH]3)C(C)(C)C)C(C)(C)C)CN[C]2C=C1 |
| SMILES | CO[C]1[CH]=[CH][C]2[C]([CH]=1)=C(CCNC(=O)CS[C]1[CH][C]([C]([C]([CH]1)C(C)(C)C)O)C(C)(C)C)C[NH]2 |
| Gibbs energy | -1774.201162 |
| Thermal correction to Energy | 0.677239 |
| Thermal correction to Enthalpy | 0.678183 |
| Thermal correction to Gibbs energy | 0.576504 |
