| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@H](C)[C@@H](c1nc(co1)C(=O)N[C@@H](CSCc2ccccc2)C(=O)Nc3ccc(cc3)[N+](=O)[O-])[NH3+] |
| Molar mass | 512.19677 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.84037 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.580505 |
| InChI | InChI=1/C25H32N5O5S/c1-3-16(2)22(26)25-29-20(13-35-25)23(31)28-21(15-36-14-17-7-5-4-6-8-17)24(32)27-18-9-11-19(12-10-18)30(33)34/h4-13,16,21-22,33-34H,3,14-15H2,1-2,26H3,(H,27,32)(H,28,31)/t16-,21-,22-/m0/s1/f/h27-28H |
| Number of occupied orbitals | 135 |
| Energy at 0K | -2007.362834 |
| Input SMILES | CC[C@@H]([C@@H](c1occ(n1)C(=O)N[C@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])CSCc1ccccc1)[NH3+])C |
| Number of orbitals | 604 |
| Number of virtual orbitals | 469 |
| Standard InChI | InChI=1S/C25H32N5O5S/c1-3-16(2)22(26)25-29-20(13-35-25)23(31)28-21(15-36-14-17-7-5-4-6-8-17)24(32)27-18-9-11-19(12-10-18)30(33)34/h4-13,16,21-22,33-34H,3,14-15H2,1-2,26H3,(H,27,32)(H,28,31)/t16-,21-,22-/m0/s1 |
| Total Energy | -2007.329281 |
| Entropy | 3.682039D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2007.328336 |
| Standard InChI Key | InChIKey=UKHYYOJYKUSDFS-SSKFGXFMSA-N |
| Final Isomeric SMILES | CC[C@H](C)[C@H]([NH3])c1occ(n1)C(=O)N[C@@H](CSCc2ccccc2)C(=O)Nc3ccc(cc3)N(O)O |
| SMILES | CC[C@@H]([C@@H](c1occ(n1)C(=O)N[C@H](C(=O)Nc1ccc(cc1)N(O)O)CSCc1ccccc1)[NH3])C |
| Gibbs energy | -2007.438116 |
| Thermal correction to Energy | 0.614057 |
| Thermal correction to Enthalpy | 0.615002 |
| Thermal correction to Gibbs energy | 0.505222 |
