| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC[C@@H](C[NH+](Cc1c(nn(c1Oc2ccc(cc2)Cl)c3ccccc3)C)C4CC4)O |
| Molar mass | 456.20539 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.71631 |
| Number of basis functions | 546 |
| Zero Point Vibrational Energy | 0.569582 |
| InChI | InChI=1/C25H31ClN3O3/c1-3-31-17-22(30)15-28(20-11-12-20)16-24-18(2)27-29(21-7-5-4-6-8-21)25(24)32-23-13-9-19(26)10-14-23/h4-10,13-14,20,22,28,30H,3,11-12,15-17H2,1-2H3/t22-/m1/s1 |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1811.330449 |
| Input SMILES | CCOC[C@@H](C[NH+](C1CC1)Cc1c(C)nn(c1Oc1ccc(cc1)Cl)c1ccccc1)O |
| Number of orbitals | 546 |
| Number of virtual orbitals | 425 |
| Standard InChI | InChI=1S/C25H31ClN3O3/c1-3-31-17-22(30)15-28(20-11-12-20)16-24-18(2)27-29(21-7-5-4-6-8-21)25(24)32-23-13-9-19(26)10-14-23/h4-10,13-14,20,22,28,30H,3,11-12,15-17H2,1-2H3/t22-/m1/s1 |
| Total Energy | -1811.300797 |
| Entropy | 3.256012D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1811.299853 |
| Standard InChI Key | InChIKey=XVJNRZRZNPZKKM-JOCHJYFZSA-N |
| Final Isomeric SMILES | CCOC[C@H](O)C[NH](C[C]1[C](C)[N]N([C]2[CH][CH][CH][CH][CH]2)[C]1O[C]3[CH][CH][C](Cl)[CH][CH]3)C4CC4 |
| SMILES | CCOC[C@@H](C[NH](C1CC1)C[C]1[C]([N][N@@]([C]1O[C]1[CH][CH][C]([CH][CH]1)Cl)[C]1[CH][CH][CH][CH][CH]1)C)O |
| Gibbs energy | -1811.396931 |
| Thermal correction to Energy | 0.599233 |
| Thermal correction to Enthalpy | 0.600178 |
| Thermal correction to Gibbs energy | 0.5031 |
