| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](C(=O)Nc1ccc(cc1)C(=O)N)S[C@H]2NN=C(N2C3CC3)C4=c5ccccc5=[NH+]C4 |
| Molar mass | 449.17597 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.97532 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.49631 |
| InChI | InChI=1/C23H25N6O2S/c1-13(22(31)26-15-8-6-14(7-9-15)20(24)30)32-23-28-27-21(29(23)16-10-11-16)18-12-25-19-5-3-2-4-17(18)19/h2-9,13,16,23,25,28H,10-12H2,1H3,(H2,24,30)(H,26,31)/t13-,23-/m0/s1/f/h26H,24H2 |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1758.719424 |
| Input SMILES | O=C([C@@H](S[C@H]1NN=C(N1C1CC1)C1=c2ccccc2=[NH+]C1)C)Nc1ccc(cc1)C(=O)N |
| Number of orbitals | 534 |
| Number of virtual orbitals | 416 |
| Standard InChI | InChI=1S/C23H25N6O2S/c1-13(22(31)26-15-8-6-14(7-9-15)20(24)30)32-23-28-27-21(29(23)16-10-11-16)18-12-25-19-5-3-2-4-17(18)19/h2-9,13,16,23,25,28H,10-12H2,1H3,(H2,24,30)(H,26,31)/t13-,23-/m0/s1 |
| Total Energy | -1758.692002 |
| Entropy | 2.994030D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1758.691057 |
| Standard InChI Key | InChIKey=PDAJALVLZWQITP-NPMABZOXSA-N |
| Final Isomeric SMILES | C[C@H](S[C@H]1NN=C([C]2CN[C]3C=CC=C[C]23)N1C4CC4)C(=O)N[C]5[CH][CH][C]([CH][CH]5)C(N)=O |
| SMILES | O=C([C@@H](S[C@H]1NN=C(N1C1CC1)[C]1[C]2[CH]=[CH][CH]=[CH][C]2[NH]C1)C)N[C]1[CH][CH][C]([CH][CH]1)C(=O)N |
| Gibbs energy | -1758.780324 |
| Thermal correction to Energy | 0.523732 |
| Thermal correction to Enthalpy | 0.524676 |
| Thermal correction to Gibbs energy | 0.43541 |
