GENERAL INFO

Title: 000157665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 N 3 O 4 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: -1134.08989002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8670 2.3827 -0.0005 4.5422

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0273 -89.8052 -100.1141 17.3072 0.0046 0.0041

JOB |

Energies

Energy Value Units
SCF Done: -1134.08989165 Eh
Zero-point correction 0.162150 Eh
Thermal correction to Energy 0.178477 Eh
Thermal correction to Enthalpy 0.179422 Eh
Thermal correction to Gibbs Free Energy 0.116492 Eh
Sum of electronic and zero-point Energies -1133.927741 Eh
Sum of electronic and thermal Energies -1133.911414 Eh
Sum of electronic and thermal Enthalpies -1133.910470 Eh
Sum of electronic and thermal Free Energies -1133.973400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8802 2.3611 -0.0005 4.5422

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0666 -88.9462 -100.1141 16.1079 0.0047 0.0040

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