GENERAL INFO

Title: 000072600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 1 O 3 S 3
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: -1938.50548975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5498 -4.4893 -1.1190 4.6592

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7963 -144.5145 -131.6666 3.2424 0.5325 -10.2769

JOB |

Energies

Energy Value Units
SCF Done: -1938.50535433 Eh
Zero-point correction 0.233705 Eh
Thermal correction to Energy 0.251808 Eh
Thermal correction to Enthalpy 0.252753 Eh
Thermal correction to Gibbs Free Energy 0.184604 Eh
Sum of electronic and zero-point Energies -1938.271649 Eh
Sum of electronic and thermal Energies -1938.253546 Eh
Sum of electronic and thermal Enthalpies -1938.252602 Eh
Sum of electronic and thermal Free Energies -1938.320750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4623 3.8416 2.1949 4.6599

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8719 -147.5213 -126.7396 -3.7506 1.1585 -4.9894

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