GENERAL INFO

Title: 000094563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 N 2 O 3 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: -967.045799438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5482 -2.9682 2.0046 3.6234

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5758 -77.4753 -79.0473 -9.3682 -2.7515 0.2393

JOB |

Energies

Energy Value Units
SCF Done: -967.045786639 Eh
Zero-point correction 0.164801 Eh
Thermal correction to Energy 0.178261 Eh
Thermal correction to Enthalpy 0.179205 Eh
Thermal correction to Gibbs Free Energy 0.122658 Eh
Sum of electronic and zero-point Energies -966.880986 Eh
Sum of electronic and thermal Energies -966.867526 Eh
Sum of electronic and thermal Enthalpies -966.866581 Eh
Sum of electronic and thermal Free Energies -966.923129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6675 -3.0068 1.9085 3.6233

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3326 -77.7935 -79.2455 -10.2949 -2.6591 0.7589

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