GENERAL INFO

Title: 000138047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 12 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: -816.832077925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3858 -1.9479 4.9792 5.3606

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9656 -64.8988 -69.8822 0.9491 1.6509 2.1479

JOB |

Energies

Energy Value Units
SCF Done: -816.832100968 Eh
Zero-point correction 0.166854 Eh
Thermal correction to Energy 0.179805 Eh
Thermal correction to Enthalpy 0.180750 Eh
Thermal correction to Gibbs Free Energy 0.127486 Eh
Sum of electronic and zero-point Energies -816.665247 Eh
Sum of electronic and thermal Energies -816.652296 Eh
Sum of electronic and thermal Enthalpies -816.651351 Eh
Sum of electronic and thermal Free Energies -816.704615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5605 0.0707 -5.3306 5.3605

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8315 -64.3112 -70.5272 0.0097 -1.6382 0.0451

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