GENERAL INFO

Title: 000073550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 N 3 O 1 S 3
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: -1779.76028439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8162 1.4160 -1.4976 5.2387

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2543 -105.0202 -113.3913 -0.0061 13.4061 -2.6572

JOB |

Energies

Energy Value Units
SCF Done: -1779.76032972 Eh
Zero-point correction 0.148187 Eh
Thermal correction to Energy 0.161825 Eh
Thermal correction to Enthalpy 0.162769 Eh
Thermal correction to Gibbs Free Energy 0.105785 Eh
Sum of electronic and zero-point Energies -1779.612142 Eh
Sum of electronic and thermal Energies -1779.598505 Eh
Sum of electronic and thermal Enthalpies -1779.597561 Eh
Sum of electronic and thermal Free Energies -1779.654545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4194 -2.4707 -1.3438 5.2384

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2341 -106.1530 -113.6626 -5.4118 -14.5826 -1.1274

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