GENERAL INFO

Title: 000241969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C2H8N2O2S
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: -738.414829947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0897 1.2745 0.5558 2.5101

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7882 -50.7125 -51.4733 -0.0531 -3.6986 4.5752

JOB |

Energies

Energy Value Units
SCF Done: -738.414813844 Eh
Zero-point correction 0.112635 Eh
Thermal correction to Energy 0.122806 Eh
Thermal correction to Enthalpy 0.123751 Eh
Thermal correction to Gibbs Free Energy 0.077505 Eh
Sum of electronic and zero-point Energies -738.302179 Eh
Sum of electronic and thermal Energies -738.292007 Eh
Sum of electronic and thermal Enthalpies -738.291063 Eh
Sum of electronic and thermal Free Energies -738.337309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8394 1.5994 0.5977 2.5097

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6906 -48.0270 -54.7286 -0.6390 -0.2064 3.4003

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