| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCN1[C@@H]([C@H](C(=NC1=O)[O-])N(CCC(C)C)CC2=NC(=O)C3=C4CCC[C@@H]4SC3=N2)N |
| Molar mass | 473.23349 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.33994 |
| Number of basis functions | 565 |
| Zero Point Vibrational Energy | 0.595499 |
| InChI | InChI=1/C23H33N6O3S/c1-4-5-10-29-19(24)18(21(31)27-23(29)32)28(11-9-13(2)3)12-16-25-20(30)17-14-7-6-8-15(14)33-22(17)26-16/h13,15,18-19H,4-12,24H2,1-3H3/t15-,18+,19-/m0/s1 |
| Number of occupied orbitals | 127 |
| Energy at 0K | -1838.398881 |
| Input SMILES | CCCCN1C(=O)N=C([C@@H]([C@H]1N)N(CC1=NC(=O)C2=C3[C@@H](SC2=N1)CCC3)CCC(C)C)[O-] |
| Number of orbitals | 565 |
| Number of virtual orbitals | 438 |
| Standard InChI | InChI=1S/C23H33N6O3S/c1-4-5-10-29-19(24)18(21(31)27-23(29)32)28(11-9-13(2)3)12-16-25-20(30)17-14-7-6-8-15(14)33-22(17)26-16/h13,15,18-19H,4-12,24H2,1-3H3/t15-,18+,19-/m0/s1 |
| Total Energy | -1838.367353 |
| Entropy | 3.374308D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1838.366409 |
| Standard InChI Key | InChIKey=RZFCXWGMOZSYFR-IPELMVKDSA-N |
| Final Isomeric SMILES | CCCCN1[C@H](N)[C@@H](N(CCC(C)C)CC2=NC(=O)C3=C4CCC[C@@H]4SC3=N2)C(=O)[N]C1=O |
| SMILES | CCCCN1[C](=O)[N][C](=O)[C@@H]([C@H]1N)N(CC1=NC(=O)C2=C3[C@@H](SC2=N1)CCC3)CCC(C)C |
| Gibbs energy | -1838.467014 |
| Thermal correction to Energy | 0.627026 |
| Thermal correction to Enthalpy | 0.627971 |
| Thermal correction to Gibbs energy | 0.527365 |
