GENERAL INFO

Title: 000227487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N5S
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: -982.401389408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6531 -1.4797 -0.3755 4.8971

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2963 -95.9061 -92.3365 11.6380 0.9386 1.2947

JOB |

Energies

Energy Value Units
SCF Done: -982.401396253 Eh
Zero-point correction 0.191464 Eh
Thermal correction to Energy 0.205662 Eh
Thermal correction to Enthalpy 0.206606 Eh
Thermal correction to Gibbs Free Energy 0.148908 Eh
Sum of electronic and zero-point Energies -982.209933 Eh
Sum of electronic and thermal Energies -982.195734 Eh
Sum of electronic and thermal Enthalpies -982.194790 Eh
Sum of electronic and thermal Free Energies -982.252489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5150 -1.8957 0.0037 4.8968

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6074 -94.2410 -92.3007 -13.5240 -0.0280 -0.0262

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