GENERAL INFO

Title: 000095824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 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: -867.424342136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8949 1.0720 -0.0002 9.9528

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2646 -67.5115 -65.3669 -0.5819 -0.0002 0.0030

JOB |

Energies

Energy Value Units
SCF Done: -867.424317951 Eh
Zero-point correction 0.096575 Eh
Thermal correction to Energy 0.106249 Eh
Thermal correction to Enthalpy 0.107194 Eh
Thermal correction to Gibbs Free Energy 0.060980 Eh
Sum of electronic and zero-point Energies -867.327743 Eh
Sum of electronic and thermal Energies -867.318069 Eh
Sum of electronic and thermal Enthalpies -867.317124 Eh
Sum of electronic and thermal Free Energies -867.363338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9442 0.4160 0.0002 9.9529

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8332 -67.7905 -65.3665 -2.7554 0.0015 -0.0029

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