Temperature | 298.15 |
Wave Function / DFT | RHF |
SMILES | c1cc(ccc1NC(=O)c2c3c(sc2NC(=O)C[NH2+]C[C@H]4CCCO4)CCC3)Br |
Molar mass | 478.08 |
Pressure | 1 |
Basis set | 6-31G(d) |
HOMO-LUMO gap | 10.1397 |
Number of basis functions | 504 |
Zero Point Vibrational Energy | 0.47885 |
InChI | InChI=1/C21H25BrN3O3S/c22-13-6-8-14(9-7-13)24-20(27)19-16-4-1-5-17(16)29-21(19)25-18(26)12-23-11-15-3-2-10-28-15/h6-9,15H,1-5,10-12,23H2,(H,24,27)(H,25,26)/t15-/m1/s1/f/h24-25H |
Number of occupied orbitals | 123 |
Energy at 0K | -4164.477513 |
Input SMILES | Brc1ccc(cc1)NC(=O)c1c(NC(=O)C[NH2+]C[C@H]2CCCO2)sc2c1CCC2 |
Number of orbitals | 504 |
Number of virtual orbitals | 381 |
Standard InChI | InChI=1S/C21H25BrN3O3S/c22-13-6-8-14(9-7-13)24-20(27)19-16-4-1-5-17(16)29-21(19)25-18(26)12-23-11-15-3-2-10-28-15/h6-9,15H,1-5,10-12,23H2,(H,24,27)(H,25,26)/t15-/m1/s1 |
Total Energy | -4164.451506 |
Entropy | 3.020996D-04 |
Number of imaginary frequencies | 0 |
Enthalpy | -4164.450562 |
Standard InChI Key | InChIKey=XJKHGZVOPPPFRI-OAHLLOKOSA-N |
Final Isomeric SMILES | [O][C](N[C]1[CH][CH][C](Br)[CH][CH]1)[C]2[C](NC(=O)C[NH2]C[C@H]3CCCO3)SC4=C2CCC4 |
SMILES | O=[C]([NH][C]1SC2=[C]([C]1[C]([O])N[C]1[CH][CH][C]([CH][CH]1)Br)CCC2)C[NH2]C[C@H]1CCCO1 |
Gibbs energy | -4164.540633 |
Thermal correction to Energy | 0.504858 |
Thermal correction to Enthalpy | 0.505802 |
Thermal correction to Gibbs energy | 0.41573 |