| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)c1nc(on1)CCC[NH2+]Cc2c[nH]nc2c3ccc4c(c3)OCCO4 |
| Molar mass | 384.20356 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.44529 |
| Number of basis functions | 472 |
| Zero Point Vibrational Energy | 0.491514 |
| InChI | InChI=1/C20H26N5O3/c1-13(2)20-23-18(28-25-20)4-3-7-21-11-15-12-22-24-19(15)14-5-6-16-17(10-14)27-9-8-26-16/h5-6,10,12-13H,3-4,7-9,11,21H2,1-2H3,(H,22,24)/f/h22H |
| Number of occupied orbitals | 102 |
| Energy at 0K | -1268.581854 |
| Input SMILES | CC(c1noc(n1)CCC[NH2+]Cc1c[nH]nc1c1ccc2c(c1)OCCO2)C |
| Number of orbitals | 472 |
| Number of virtual orbitals | 370 |
| Standard InChI | InChI=1S/C20H26N5O3/c1-13(2)20-23-18(28-25-20)4-3-7-21-11-15-12-22-24-19(15)14-5-6-16-17(10-14)27-9-8-26-16/h5-6,10,12-13H,3-4,7-9,11,21H2,1-2H3,(H,22,24) |
| Total Energy | -1268.557395 |
| Entropy | 2.871239D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1268.556451 |
| Standard InChI Key | InChIKey=VQLAALCRPYQAPR-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC(C)c1noc(CCC[NH2]C[C]2[CH]N[N][C]2[C]3[CH][CH][C]4OCCO[C]4[CH]3)n1 |
| SMILES | CC([C]1=NOC(=[N]1)CCC[NH2]C[C]1[CH][NH][N][C]1[C]1[CH][CH][C]2[C]([CH]1)OCCO2)C |
| Gibbs energy | -1268.642057 |
| Thermal correction to Energy | 0.515972 |
| Thermal correction to Enthalpy | 0.516917 |
| Thermal correction to Gibbs energy | 0.431311 |
