| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccccc1CNC(=O)[C@H]2CN(CC23CC[NH2+]CC3)C(=O)c4cc(n(n4)C)C |
| Molar mass | 440.26617 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.70052 |
| Number of basis functions | 548 |
| Zero Point Vibrational Energy | 0.615685 |
| InChI | InChI=1/C24H34N5O3/c1-4-32-21-8-6-5-7-18(21)14-26-22(30)19-15-29(16-24(19)9-11-25-12-10-24)23(31)20-13-17(2)28(3)27-20/h5-8,13,19H,4,9-12,14-16,25H2,1-3H3,(H,26,30)/t19-/m1/s1/f/h26H |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1424.671942 |
| Input SMILES | CCOc1ccccc1CNC(=O)[C@H]1CN(CC21CC[NH2+]CC2)C(=O)c1nn(c(c1)C)C |
| Number of orbitals | 548 |
| Number of virtual orbitals | 430 |
| Standard InChI | InChI=1S/C24H34N5O3/c1-4-32-21-8-6-5-7-18(21)14-26-22(30)19-15-29(16-24(19)9-11-25-12-10-24)23(31)20-13-17(2)28(3)27-20/h5-8,13,19H,4,9-12,14-16,25H2,1-3H3,(H,26,30)/t19-/m1/s1 |
| Total Energy | -1424.64247 |
| Entropy | 3.242361D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1424.641525 |
| Standard InChI Key | InChIKey=JXHAJJMYDMCQIC-LJQANCHMSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][CH][CH][C]1CNC(=O)[C@H]2CN(CC23CC[NH2]CC3)C(=O)[C]4[CH][C](C)N(C)[N]4 |
| SMILES | CCO[C]1[CH][CH][CH][CH][C]1C[NH][C](=O)[C@H]1CN(CC21CC[NH2]CC2)C(=O)[C]1[CH][C]([N]([N]1)C)C |
| Gibbs energy | -1424.738196 |
| Thermal correction to Energy | 0.645158 |
| Thermal correction to Enthalpy | 0.646102 |
| Thermal correction to Gibbs energy | 0.549431 |
