Temperature | 298.15 |
Wave Function / DFT | RHF |
SMILES | Cc1cc(c(cc1Cl)C2=NN=C3[C@@H]2[C@H](N(C3=O)CCCO)c4ccc(cc4)C(C)(C)C)O |
Molar mass | 453.18192 |
Pressure | 1 |
Basis set | 6-31G(d) |
HOMO-LUMO gap | 10.00555 |
Number of basis functions | 540 |
Zero Point Vibrational Energy | 0.529227 |
InChI | InChI=1/C25H28ClN3O3/c1-14-12-19(31)17(13-18(14)26)21-20-22(28-27-21)24(32)29(10-5-11-30)23(20)15-6-8-16(9-7-15)25(2,3)4/h6-9,12-13,20,23,30-31H,5,10-11H2,1-4H3/t20-,23-/m1/s1 |
Number of occupied orbitals | 120 |
Energy at 0K | -1809.853286 |
Input SMILES | OCCCN1C(=O)C2=NN=C([C@H]2[C@H]1c1ccc(cc1)C(C)(C)C)c1cc(Cl)c(cc1O)C |
Number of orbitals | 540 |
Number of virtual orbitals | 420 |
Standard InChI | InChI=1S/C25H28ClN3O3/c1-14-12-19(31)17(13-18(14)26)21-20-22(28-27-21)24(32)29(10-5-11-30)23(20)15-6-8-16(9-7-15)25(2,3)4/h6-9,12-13,20,23,30-31H,5,10-11H2,1-4H3/t20-,23-/m1/s1 |
Total Energy | -1809.824438 |
Entropy | 3.099346D-04 |
Number of imaginary frequencies | 0 |
Enthalpy | -1809.823493 |
Standard InChI Key | InChIKey=GYAREKOVQPXCAW-NFBKMPQASA-N |
Final Isomeric SMILES | C[C]1[CH][C](O)[C]([CH][C]1Cl)[C]2[N]N=C3[C@@H]2[C@@H]([C]4[CH][CH][C]([CH][CH]4)C(C)(C)C)N(CCCO)C3=O |
SMILES | OCCCN1C(=O)C2=N[N][C]([C@H]2[C@H]1[C]1[CH][CH][C]([CH][CH]1)C(C)(C)C)[C]1[CH][C]([C]([CH][C]1O)C)Cl |
Gibbs energy | -1809.9159 |
Thermal correction to Energy | 0.558076 |
Thermal correction to Enthalpy | 0.55902 |
Thermal correction to Gibbs energy | 0.466613 |