| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COCCNC(=O)[C@@H](c1ccc(cc1)O)N(Cc2ccccc2OC)C(=O)c3c(c(ns3)C(=O)N)N |
| Molar mass | 513.16821 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.18133 |
| Number of basis functions | 598 |
| Zero Point Vibrational Energy | 0.53954 |
| InChI | InChI=1/C24H31N5O6S/c1-34-12-11-27-23(32)20(14-7-9-16(30)10-8-14)29(13-15-5-3-4-6-17(15)35-2)24(33)21-18(25)19(22(26)31)28-36-21/h3-10,18-21,28,30H,11-13,25H2,1-2H3,(H2,26,31)(H,27,32)/t18-,19+,20-,21-/m1/s1/f/h27H,26H2 |
| Number of occupied orbitals | 135 |
| Energy at 0K | -2042.949408 |
| Input SMILES | COCCNC(=O)[C@H](N(C(=O)c1snc(c1N)C(=O)N)Cc1ccccc1OC)c1ccc(cc1)O |
| Number of orbitals | 598 |
| Number of virtual orbitals | 463 |
| Standard InChI | InChI=1S/C24H31N5O6S/c1-34-12-11-27-23(32)20(14-7-9-16(30)10-8-14)29(13-15-5-3-4-6-17(15)35-2)24(33)21-18(25)19(22(26)31)28-36-21/h3-10,18-21,28,30H,11-13,25H2,1-2H3,(H2,26,31)(H,27,32)/t18-,19+,20-,21-/m1/s1 |
| Total Energy | -2042.915964 |
| Entropy | 3.526245D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2042.91502 |
| Standard InChI Key | InChIKey=KVOJGXNMJWQXAO-PLACYPQZSA-N |
| Final Isomeric SMILES | COCCNC(=O)[C@H](N(Cc1ccccc1OC)C(=O)[C@@H]2SN[C@@H]([C@H]2N)C(N)=O)c3ccc(O)cc3 |
| SMILES | COCCNC(=O)[C@H](N(C(=O)[C@@H]1SN[C@@H]([C@H]1N)C(=O)N)Cc1ccccc1OC)c1ccc(cc1)O |
| Gibbs energy | -2043.020155 |
| Thermal correction to Energy | 0.572984 |
| Thermal correction to Enthalpy | 0.573928 |
| Thermal correction to Gibbs energy | 0.468793 |
