| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@]1(C(=O)N(C(=O)N1)CC(=C)C)C2CC[NH+](CC2)Cc3c(nc4ccccc4n3)C |
| Molar mass | 422.2556 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.2597 |
| Number of basis functions | 529 |
| Zero Point Vibrational Energy | 0.582792 |
| InChI | InChI=1/C24H32N5O2/c1-5-24(22(30)29(14-16(2)3)23(31)27-24)18-10-12-28(13-11-18)15-21-17(4)25-19-8-6-7-9-20(19)26-21/h6-9,18,28H,2,5,10-15H2,1,3-4H3,(H,27,31)/t24-/m1/s1/f/h27H |
| Number of occupied orbitals | 113 |
| Energy at 0K | -1348.718528 |
| Input SMILES | CC[C@@]1(NC(=O)N(C1=O)CC(=C)C)C1CC[NH+](CC1)Cc1nc2ccccc2nc1C |
| Number of orbitals | 529 |
| Number of virtual orbitals | 416 |
| Standard InChI | InChI=1S/C24H32N5O2/c1-5-24(22(30)29(14-16(2)3)23(31)27-24)18-10-12-28(13-11-18)15-21-17(4)25-19-8-6-7-9-20(19)26-21/h6-9,18,28H,2,5,10-15H2,1,3-4H3,(H,27,31)/t24-/m1/s1 |
| Total Energy | -1348.690942 |
| Entropy | 3.005031D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1348.689998 |
| Standard InChI Key | InChIKey=LJRDZHRPUAIJAY-XMMPIXPASA-N |
| Final Isomeric SMILES | CC[C@@]1(NC(=O)N(CC(C)=C)C1=O)C2CC[NH](CC2)C[C]3[N][C]4C=CC=C[C]4[N][C]3C |
| SMILES | CC[C@@]1(NC(=O)N(C1=O)CC(=C)C)[C@@H]1CC[NH](CC1)C[C]1[N][C]2[CH]=[CH][CH]=[CH][C]2[N][C]1C |
| Gibbs energy | -1348.779593 |
| Thermal correction to Energy | 0.610378 |
| Thermal correction to Enthalpy | 0.611322 |
| Thermal correction to Gibbs energy | 0.521727 |
