GENERAL INFO

Title: 000068195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 3 O 4 S 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1803.19519122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3948 11.3293 2.1148 13.1802

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.6231 -135.4085 -143.5061 17.7934 7.1443 -8.4806

JOB |

Energies

Energy Value Units
SCF Done: -1803.19515346 Eh
Zero-point correction 0.294146 Eh
Thermal correction to Energy 0.318087 Eh
Thermal correction to Enthalpy 0.319032 Eh
Thermal correction to Gibbs Free Energy 0.239065 Eh
Sum of electronic and zero-point Energies -1802.901007 Eh
Sum of electronic and thermal Energies -1802.877066 Eh
Sum of electronic and thermal Enthalpies -1802.876122 Eh
Sum of electronic and thermal Free Energies -1802.956088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6689 10.8853 -3.2780 13.1799

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.0829 -133.0940 -144.8059 -20.4449 9.6468 6.8117

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