Temperature | 298.15 |
Wave Function / DFT | RHF |
SMILES | Cc1cccc2c1[nH]c(=O)c(c2)C[NH+](Cc3ccco3)Cc4nnnn4C[C@@H]5CCCO5 |
Molar mass | 435.21446 |
Pressure | 1 |
Basis set | 6-31G(d) |
HOMO-LUMO gap | 10.27684 |
Number of basis functions | 534 |
Zero Point Vibrational Energy | 0.530264 |
InChI | InChI=1/C23H27N6O3/c1-16-5-2-6-17-11-18(23(30)24-22(16)17)12-28(13-19-7-3-9-31-19)15-21-25-26-27-29(21)14-20-8-4-10-32-20/h2-3,5-7,9,11,20,28H,4,8,10,12-15H2,1H3,(H,24,30)/t20-/m0/s1/f/h24H |
Number of occupied orbitals | 115 |
Energy at 0K | -1437.203741 |
Input SMILES | O=c1[nH]c2c(cc1C[NH+](Cc1nnnn1C[C@@H]1CCCO1)Cc1ccco1)cccc2C |
Number of orbitals | 534 |
Number of virtual orbitals | 419 |
Standard InChI | InChI=1S/C23H27N6O3/c1-16-5-2-6-17-11-18(23(30)24-22(16)17)12-28(13-19-7-3-9-31-19)15-21-25-26-27-29(21)14-20-8-4-10-32-20/h2-3,5-7,9,11,20,28H,4,8,10,12-15H2,1H3,(H,24,30)/t20-/m0/s1 |
Total Energy | -1437.177596 |
Entropy | 2.961228D-04 |
Number of imaginary frequencies | 0 |
Enthalpy | -1437.176652 |
Standard InChI Key | InChIKey=BALZZLRNRILUIQ-FQEVSTJZSA-N |
Final Isomeric SMILES | C[C]1[CH][CH][CH][C]2C=C(C[NH](C[C]3[N][N][N]N3C[C@@H]4CCCO4)Cc5occc5)C(=O)N[C]12 |
SMILES | O=C1N[C]2[C]([CH]=C1C[NH](C[C]1[N][N][N][N]1C[C@@H]1CCCO1)CC1=[CH][CH]=CO1)[CH][CH][CH][C]2C |
Gibbs energy | -1437.264941 |
Thermal correction to Energy | 0.556409 |
Thermal correction to Enthalpy | 0.557353 |
Thermal correction to Gibbs energy | 0.469064 |