| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)OC[C@H](C[NH+](Cc1c(nn(c1Oc2ccccc2)C)c3ccccc3)C[C@@H]4CCCO4)O |
| Molar mass | 494.30188 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.22598 |
| Number of basis functions | 620 |
| Zero Point Vibrational Energy | 0.709477 |
| InChI | InChI=1/C29H40N3O4/c1-29(2,3)35-21-23(33)18-32(19-25-16-11-17-34-25)20-26-27(22-12-7-5-8-13-22)30-31(4)28(26)36-24-14-9-6-10-15-24/h5-10,12-15,23,25,32-33H,11,16-21H2,1-4H3/t23-,25-/m0/s1 |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1583.331091 |
| Input SMILES | O[C@@H](C[NH+](Cc1c(nn(c1Oc1ccccc1)C)c1ccccc1)C[C@@H]1CCCO1)COC(C)(C)C |
| Number of orbitals | 620 |
| Number of virtual orbitals | 487 |
| Standard InChI | InChI=1S/C29H40N3O4/c1-29(2,3)35-21-23(33)18-32(19-25-16-11-17-34-25)20-26-27(22-12-7-5-8-13-22)30-31(4)28(26)36-24-14-9-6-10-15-24/h5-10,12-15,23,25,32-33H,11,16-21H2,1-4H3/t23-,25-/m0/s1 |
| Total Energy | -1583.297143 |
| Entropy | 3.647526D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1583.296199 |
| Standard InChI Key | InChIKey=KYRKDBVDIFXBJY-ZCYQVOJMSA-N |
| Final Isomeric SMILES | CN1[N][C]([C]2[CH][CH][CH][CH][CH]2)[C](C[NH](C[C@H](O)COC(C)(C)C)C[C@@H]3CCCO3)[C]1O[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | O[C@@H](C[NH](C[C]1[C]([N][N]([C]1O[C]1[CH][CH][CH][CH][CH]1)C)[C]1[CH][CH][CH][CH][CH]1)C[C@@H]1CCCO1)COC(C)(C)C |
| Gibbs energy | -1583.40495 |
| Thermal correction to Energy | 0.743425 |
| Thermal correction to Enthalpy | 0.744369 |
| Thermal correction to Gibbs energy | 0.635619 |
