GENERAL INFO

Title: 000208342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 N 3 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: -754.310649808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5865 2.7480 -0.6984 3.8379

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9894 -56.9897 -52.7295 7.2687 -1.7731 1.6415

JOB |

Energies

Energy Value Units
SCF Done: -754.310635635 Eh
Zero-point correction 0.090822 Eh
Thermal correction to Energy 0.098975 Eh
Thermal correction to Enthalpy 0.099919 Eh
Thermal correction to Gibbs Free Energy 0.057580 Eh
Sum of electronic and zero-point Energies -754.219814 Eh
Sum of electronic and thermal Energies -754.211661 Eh
Sum of electronic and thermal Enthalpies -754.210717 Eh
Sum of electronic and thermal Free Energies -754.253056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4929 2.9185 0.0025 3.8383

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1000 -59.6884 -52.2323 8.4487 0.0045 0.0035

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