GENERAL INFO

Title: 000265991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5N3S
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: -793.301195235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3424 -3.7014 -0.3469 5.7164

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6160 -61.5839 -65.7072 -1.0982 -0.6369 0.1564

JOB |

Energies

Energy Value Units
SCF Done: -793.301202259 Eh
Zero-point correction 0.100323 Eh
Thermal correction to Energy 0.109216 Eh
Thermal correction to Enthalpy 0.110160 Eh
Thermal correction to Gibbs Free Energy 0.065154 Eh
Sum of electronic and zero-point Energies -793.200879 Eh
Sum of electronic and thermal Energies -793.191986 Eh
Sum of electronic and thermal Enthalpies -793.191042 Eh
Sum of electronic and thermal Free Energies -793.236048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4988 -3.5265 0.0021 5.7162

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1707 -62.7867 -65.6813 0.6512 0.0029 0.0003

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