| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1Cl)S(=O)(=O)Nc2cc(ccc2N3CC[NH2+]CC3)C(=O)NC[C@H]4CCCO4 |
| Molar mass | 493.16763 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.55413 |
| Number of basis functions | 563 |
| Zero Point Vibrational Energy | 0.563512 |
| InChI | InChI=1/C23H30ClN4O4S/c1-16-4-6-19(14-20(16)24)33(30,31)27-21-13-17(23(29)26-15-18-3-2-12-32-18)5-7-22(21)28-10-8-25-9-11-28/h4-7,13-14,18,27H,2-3,8-12,15,25H2,1H3,(H,26,29)/t18-/m1/s1/f/h26H |
| Number of occupied orbitals | 130 |
| Energy at 0K | -2261.853795 |
| Input SMILES | O=C(c1ccc(c(c1)NS(=O)(=O)c1ccc(c(c1)Cl)C)N1CC[NH2+]CC1)NC[C@H]1CCCO1 |
| Number of orbitals | 563 |
| Number of virtual orbitals | 433 |
| Standard InChI | InChI=1S/C23H30ClN4O4S/c1-16-4-6-19(14-20(16)24)33(30,31)27-21-13-17(23(29)26-15-18-3-2-12-32-18)5-7-22(21)28-10-8-25-9-11-28/h4-7,13-14,18,27H,2-3,8-12,15,25H2,1H3,(H,26,29)/t18-/m1/s1 |
| Total Energy | -2261.824078 |
| Entropy | 3.260406D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2261.823134 |
| Standard InChI Key | InChIKey=MJYGUPJFMYYDNL-GOSISDBHSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][C]1Cl)[S]([O])([O])N[C]2[CH][C]([CH][CH][C]2N3CC[NH2]CC3)C(=O)NC[C@H]4CCCO4 |
| SMILES | O=C([C]1[CH][CH][C]([C]([CH]1)N[S]([O])([O])[C]1[CH][CH][C]([C]([CH]1)Cl)C)N1CC[NH2]CC1)NC[C@H]1CCCO1 |
| Gibbs energy | -2261.920343 |
| Thermal correction to Energy | 0.593228 |
| Thermal correction to Enthalpy | 0.594172 |
| Thermal correction to Gibbs energy | 0.496964 |
