GENERAL INFO

Title: 000077166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 N 2 O 2 S 1
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: -814.640245306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4808 5.4294 4.8357 7.2866

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7412 -61.7467 -59.9880 -0.4780 -0.5319 -1.8794

JOB |

Energies

Energy Value Units
SCF Done: -814.640281555 Eh
Zero-point correction 0.125637 Eh
Thermal correction to Energy 0.137056 Eh
Thermal correction to Enthalpy 0.138000 Eh
Thermal correction to Gibbs Free Energy 0.085401 Eh
Sum of electronic and zero-point Energies -814.514644 Eh
Sum of electronic and thermal Energies -814.503226 Eh
Sum of electronic and thermal Enthalpies -814.502281 Eh
Sum of electronic and thermal Free Energies -814.554881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0528 3.4348 6.4259 7.2865

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7167 -61.7676 -61.6825 -0.0380 0.1120 -3.4278

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