| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc2c(c1)[nH]c(c2[C@H](C[NH+]3CCC4(CC3)C[C@H](c5ccc(cc5O4)OC)O)O)C |
| Molar mass | 437.24403 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.19195 |
| Number of basis functions | 546 |
| Zero Point Vibrational Energy | 0.60168 |
| InChI | InChI=1/C26H33N2O4/c1-16-4-6-19-21(12-16)27-17(2)25(19)23(30)15-28-10-8-26(9-11-28)14-22(29)20-7-5-18(31-3)13-24(20)32-26/h4-7,12-13,22-23,27-30H,8-11,14-15H2,1-3H3/t22-,23+/m1/s1 |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1411.349493 |
| Input SMILES | COc1ccc2c(c1)OC1(C[C@H]2O)CC[NH+](CC1)C[C@@H](c1c(C)[nH]c2c1ccc(c2)C)O |
| Number of orbitals | 546 |
| Number of virtual orbitals | 429 |
| Standard InChI | InChI=1S/C26H33N2O4/c1-16-4-6-19-21(12-16)27-17(2)25(19)23(30)15-28-10-8-26(9-11-28)14-22(29)20-7-5-18(31-3)13-24(20)32-26/h4-7,12-13,22-23,27-30H,8-11,14-15H2,1-3H3/t22-,23+/m1/s1 |
| Total Energy | -1411.321242 |
| Entropy | 3.018648D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1411.320297 |
| Standard InChI Key | InChIKey=IYBYWPNXGGXRLV-PKTZIBPZSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]2[C]([CH]1)OC3(CC[NH](CC3)C[C@H](O)C4=C(C)N[C]5[CH][C](C)[CH][CH][C]45)C[C@H]2O |
| SMILES | CO[C]1[CH][CH][C]2[C]([CH]1)O[C@]1(C[C@H]2O)CC[NH](CC1)C[C@@H]([C]1=C(C)N[C]2[C]1[CH][CH][C]([CH]2)C)O |
| Gibbs energy | -1411.410298 |
| Thermal correction to Energy | 0.629931 |
| Thermal correction to Enthalpy | 0.630875 |
| Thermal correction to Gibbs energy | 0.540875 |
