| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[NH+]1CCN(CC1)C(=O)CCc2c(c3c(nn(c3nc2OC)c4ccc(cc4)C)C)C |
| Molar mass | 436.27125 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.85888 |
| Number of basis functions | 548 |
| Zero Point Vibrational Energy | 0.612105 |
| InChI | InChI=1/C25H34N5O2/c1-6-28-13-15-29(16-14-28)22(31)12-11-21-18(3)23-19(4)27-30(24(23)26-25(21)32-5)20-9-7-17(2)8-10-20/h7-10,28H,6,11-16H2,1-5H3 |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1387.678041 |
| Input SMILES | COc1nc2c(c(c1CCC(=O)N1CC[NH+](CC1)CC)C)c(nn2c1ccc(cc1)C)C |
| Number of orbitals | 548 |
| Number of virtual orbitals | 431 |
| Standard InChI | InChI=1S/C25H34N5O2/c1-6-28-13-15-29(16-14-28)22(31)12-11-21-18(3)23-19(4)27-30(24(23)26-25(21)32-5)20-9-7-17(2)8-10-20/h7-10,28H,6,11-16H2,1-5H3 |
| Total Energy | -1387.64804 |
| Entropy | 3.245447D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1387.647096 |
| Standard InChI Key | InChIKey=RCPHHJLIPNKQTO-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC[NH]1CCN(CC1)C(=O)CC[C]2[C](C)[C]3[C]([N][C]2OC)N(N=C3C)[C]4[CH][CH][C](C)[CH][CH]4 |
| SMILES | CC[NH]1CCN(CC1)C(=O)CC[C]1[C]([N][C]2[C]([C]1C)[C](=[N][N@@]2[C]1[CH][CH][C]([CH][CH]1)C)C)OC |
| Gibbs energy | -1387.743859 |
| Thermal correction to Energy | 0.642106 |
| Thermal correction to Enthalpy | 0.64305 |
| Thermal correction to Gibbs energy | 0.546286 |
