GENERAL INFO

Title: 000011033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 N 3 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: -1059.10527723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6862 4.1305 4.2924 7.0053

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5167 -96.7722 -88.5613 2.6946 12.5991 -2.4658

JOB |

Energies

Energy Value Units
SCF Done: -1059.10527154 Eh
Zero-point correction 0.164065 Eh
Thermal correction to Energy 0.178782 Eh
Thermal correction to Enthalpy 0.179726 Eh
Thermal correction to Gibbs Free Energy 0.121957 Eh
Sum of electronic and zero-point Energies -1058.941206 Eh
Sum of electronic and thermal Energies -1058.926490 Eh
Sum of electronic and thermal Enthalpies -1058.925546 Eh
Sum of electronic and thermal Free Energies -1058.983314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6510 -3.7430 -4.6620 7.0053

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8709 -95.6956 -90.3969 -3.1108 -10.7814 -2.4184

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