| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1[nH+]ccn1c2ccc(cc2)CNC(=O)[C@@H]3CN(c4ccccc4O3)S(=O)(=O)c5ccc(cc5)Cl |
| Molar mass | 523.12068 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.28963 |
| Number of basis functions | 596 |
| Zero Point Vibrational Energy | 0.505383 |
| InChI | InChI=1/C26H25ClN4O4S/c1-18-28-14-15-30(18)21-10-6-19(7-11-21)16-29-26(32)25-17-31(23-4-2-3-5-24(23)35-25)36(33,34)22-12-8-20(27)9-13-22/h2-15,18,25,28H,16-17H2,1H3,(H,29,32)/t18-,25+/m1/s1/f/h29H |
| Number of occupied orbitals | 136 |
| Energy at 0K | -2372.04319 |
| Input SMILES | Clc1ccc(cc1)S(=O)(=O)N1C[C@H](Oc2c1cccc2)C(=O)NCc1ccc(cc1)n1cc[nH+]c1C |
| Number of orbitals | 596 |
| Number of virtual orbitals | 460 |
| Standard InChI | InChI=1S/C26H25ClN4O4S/c1-18-28-14-15-30(18)21-10-6-19(7-11-21)16-29-26(32)25-17-31(23-4-2-3-5-24(23)35-25)36(33,34)22-12-8-20(27)9-13-22/h2-15,18,25,28H,16-17H2,1H3,(H,29,32)/t18-,25+/m1/s1 |
| Total Energy | -2372.013777 |
| Entropy | 3.320644D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2372.012833 |
| Standard InChI Key | InChIKey=MRMVVEYZQVESJO-CJAUYULYSA-N |
| Final Isomeric SMILES | C[C@@H]1NC=CN1c2ccc(CNC(=O)[C@@H]3CN(c4ccccc4O3)[S](=O)(=O)c5ccc(Cl)cc5)cc2 |
| SMILES | Clc1ccc(cc1)S(=O)(=O)N1C[C@H](Oc2c1cccc2)C(=O)NCc1ccc(cc1)N1C=CN[C@H]1C |
| Gibbs energy | -2372.111838 |
| Thermal correction to Energy | 0.534795 |
| Thermal correction to Enthalpy | 0.53574 |
| Thermal correction to Gibbs energy | 0.436735 |
