GENERAL INFO

Title: 000104677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -981.599461973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1001 5.3909 -1.0115 5.8733

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0563 -75.3198 -85.3177 -13.1322 -11.3245 2.6375

JOB |

Energies

Energy Value Units
SCF Done: -981.599446464 Eh
Zero-point correction 0.115784 Eh
Thermal correction to Energy 0.127572 Eh
Thermal correction to Enthalpy 0.128516 Eh
Thermal correction to Gibbs Free Energy 0.075996 Eh
Sum of electronic and zero-point Energies -981.483663 Eh
Sum of electronic and thermal Energies -981.471874 Eh
Sum of electronic and thermal Enthalpies -981.470930 Eh
Sum of electronic and thermal Free Energies -981.523451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9622 5.0351 -2.3002 5.8731

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3164 -73.7845 -86.9845 -15.8087 -8.4498 -0.0079

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