| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc(c1)S(=O)(=O)/N=C\2/[C@H]([NH+]=c3ccccc3=[NH+]2)NCc4ccc5c(c4)OCO5 |
| Molar mass | 450.13618 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 3.31867 |
| Number of basis functions | 528 |
| Zero Point Vibrational Energy | 0.45895 |
| InChI | InChI=1/C23H22N4O4S/c1-15-5-4-6-17(11-15)32(28,29)27-23-22(25-18-7-2-3-8-19(18)26-23)24-13-16-9-10-20-21(12-16)31-14-30-20/h2-12,22,24-25H,13-14H2,1H3,(H,26,27,28,29)/t22-/m0/s1/f/h26H |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1797.365737 |
| Input SMILES | Cc1cccc(c1)S(=O)(=O)/N=C/1\[NH+]=c2ccccc2=[NH+][C@@H]1NCc1ccc2c(c1)OCO2 |
| Number of orbitals | 528 |
| Number of virtual orbitals | 411 |
| Standard InChI | InChI=1S/C23H22N4O4S/c1-15-5-4-6-17(11-15)32(28,29)27-23-22(25-18-7-2-3-8-19(18)26-23)24-13-16-9-10-20-21(12-16)31-14-30-20/h2-12,22,24-25H,13-14H2,1H3,(H,26,27,28,29)/t22-/m0/s1 |
| Total Energy | -1797.339681 |
| Entropy | 2.987858D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1797.338737 |
| Standard InChI Key | InChIKey=MKJQZJAXAFKLTG-QFIPXVFZSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][C]([CH]1)[S]([O])(=O)N=C2N[C]3C=CC=C[C]3N[C@@H]2NC[C]4[CH][CH][C]5OCO[C]5[CH]4 |
| SMILES | C[C]1[CH][CH][CH][C]([CH]1)[S@@]([O])(=O)/N=C/1\[NH][C]2[CH]=CC=[CH][C]2[NH][C@@H]1NC[C]1[CH][CH][C]2[C]([CH]1)OCO2 |
| Gibbs energy | -1797.42782 |
| Thermal correction to Energy | 0.485006 |
| Thermal correction to Enthalpy | 0.48595 |
| Thermal correction to Gibbs energy | 0.396868 |
