| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)c1ccc(cc1)S(=O)(=O)[C@H](CNC(=O)C(=O)NCCc2ccc(cc2)OC)c3cccnc3 |
| Molar mass | 509.19844 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.68637 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.589603 |
| InChI | InChI=1/C27H33N3O5S/c1-19(2)21-8-12-24(13-9-21)36(33,34)25(22-5-4-15-28-17-22)18-30-27(32)26(31)29-16-14-20-6-10-23(35-3)11-7-20/h4-13,15,17,19,25,33-34H,14,16,18H2,1-3H3,(H,29,31)(H,30,32)/t25-/m1/s1/f/h29-30H |
| Number of occupied orbitals | 135 |
| Energy at 0K | -1975.048324 |
| Input SMILES | COc1ccc(cc1)CCNC(=O)C(=O)NC[C@@H](S(=O)(=O)c1ccc(cc1)C(C)C)c1cccnc1 |
| Number of orbitals | 606 |
| Number of virtual orbitals | 471 |
| Standard InChI | InChI=1S/C27H33N3O5S/c1-19(2)21-8-12-24(13-9-21)36(33,34)25(22-5-4-15-28-17-22)18-30-27(32)26(31)29-16-14-20-6-10-23(35-3)11-7-20/h4-13,15,17,19,25,33-34H,14,16,18H2,1-3H3,(H,29,31)(H,30,32)/t25-/m1/s1 |
| Total Energy | -1975.015268 |
| Entropy | 3.611068D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1975.014324 |
| Standard InChI Key | InChIKey=UUVXILCNOBQIDZ-RUZDIDTESA-N |
| Final Isomeric SMILES | COc1ccc(CCNC(=O)C(=O)NC[C@H](c2cccnc2)[S](O)(O)c3ccc(cc3)C(C)C)cc1 |
| SMILES | COc1ccc(cc1)CCNC(=O)C(=O)NC[C@@H](S(c1ccc(cc1)C(C)C)(O)O)c1cccnc1 |
| Gibbs energy | -1975.121988 |
| Thermal correction to Energy | 0.622658 |
| Thermal correction to Enthalpy | 0.623602 |
| Thermal correction to Gibbs energy | 0.515939 |
