GENERAL INFO

Title: 000150399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 N 4 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: -1303.43641740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8170 2.1465 -1.8110 3.9778

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1343 -137.8839 -130.1085 14.7248 1.8926 -7.9754

JOB |

Energies

Energy Value Units
SCF Done: -1303.43642743 Eh
Zero-point correction 0.186189 Eh
Thermal correction to Energy 0.203304 Eh
Thermal correction to Enthalpy 0.204248 Eh
Thermal correction to Gibbs Free Energy 0.140027 Eh
Sum of electronic and zero-point Energies -1303.250238 Eh
Sum of electronic and thermal Energies -1303.233123 Eh
Sum of electronic and thermal Enthalpies -1303.232179 Eh
Sum of electronic and thermal Free Energies -1303.296400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7880 1.5228 -2.3935 3.9775

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5101 -141.0133 -126.6242 15.1173 -2.1392 -4.5867

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