GENERAL INFO

Title: 000005448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 N 2 O 1 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: -738.278747427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9636 -2.4037 -1.1751 5.6388

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3627 -54.4783 -54.1113 -9.4520 -4.1750 0.2281

JOB |

Energies

Energy Value Units
SCF Done: -738.278742427 Eh
Zero-point correction 0.101849 Eh
Thermal correction to Energy 0.110285 Eh
Thermal correction to Enthalpy 0.111230 Eh
Thermal correction to Gibbs Free Energy 0.068393 Eh
Sum of electronic and zero-point Energies -738.176894 Eh
Sum of electronic and thermal Energies -738.168457 Eh
Sum of electronic and thermal Enthalpies -738.167513 Eh
Sum of electronic and thermal Free Energies -738.210349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7485 3.0153 -0.3966 5.6390

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2968 -57.2336 -54.4047 11.2130 -0.0094 1.1155

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