GENERAL INFO

Title: 000008486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 N 3 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: -828.192473801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5689 1.1675 -0.0030 7.6584

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9525 -58.7162 -59.5450 -8.5699 -0.0106 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -828.192494503 Eh
Zero-point correction 0.071691 Eh
Thermal correction to Energy 0.079836 Eh
Thermal correction to Enthalpy 0.080781 Eh
Thermal correction to Gibbs Free Energy 0.038389 Eh
Sum of electronic and zero-point Energies -828.120803 Eh
Sum of electronic and thermal Energies -828.112658 Eh
Sum of electronic and thermal Enthalpies -828.111714 Eh
Sum of electronic and thermal Free Energies -828.154106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6357 -0.5875 -0.0030 7.6583

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8534 -60.2066 -59.5450 -6.6588 0.0113 -0.0004

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