| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)S(=O)(=O)/N=C\2/[C@H]([NH+]=c3ccccc3=[NH+]2)Nc4ccc5c(c4)OCCO5)C |
| Molar mass | 464.15183 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 4.29038 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.488574 |
| InChI | InChI=1/C24H24N4O4S/c1-15-7-8-16(2)22(13-15)33(29,30)28-24-23(26-18-5-3-4-6-19(18)27-24)25-17-9-10-20-21(14-17)32-12-11-31-20/h3-10,13-14,23,25-26H,11-12H2,1-2H3,(H,27,28,29,30)/t23-/m0/s1/f/h27H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1836.378476 |
| Input SMILES | Cc1ccc(c(c1)S(=O)(=O)/N=C/1\[NH+]=c2ccccc2=[NH+][C@@H]1Nc1ccc2c(c1)OCCO2)C |
| Number of orbitals | 547 |
| Number of virtual orbitals | 426 |
| Standard InChI | InChI=1S/C24H24N4O4S/c1-15-7-8-16(2)22(13-15)33(29,30)28-24-23(26-18-5-3-4-6-19(18)27-24)25-17-9-10-20-21(14-17)32-12-11-31-20/h3-10,13-14,23,25-26H,11-12H2,1-2H3,(H,27,28,29,30)/t23-/m0/s1 |
| Total Energy | -1836.351235 |
| Entropy | 3.029918D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1836.35029 |
| Standard InChI Key | InChIKey=RABVGIPYYDWGER-QHCPKHFHSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C](C)[C]([CH]1)[S]([O])(=O)N=C2N[C]3C=CC=C[C]3N[C@@H]2N[C]4[CH][CH][C]5OCCO[C]5[CH]4 |
| SMILES | C[C]1[CH][CH][C]([C]([CH]1)[S@@]([O])(=O)/N=C/1\[NH][C]2[CH]=CC=[CH][C]2[NH][C@@H]1N[C]1[CH][CH][C]2[C]([CH]1)OCCO2)C |
| Gibbs energy | -1836.440627 |
| Thermal correction to Energy | 0.515816 |
| Thermal correction to Enthalpy | 0.51676 |
| Thermal correction to Gibbs energy | 0.426424 |
