GENERAL INFO

Title: 000295769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7N3OS
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: -869.694514362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6509 -6.2485 -0.1288 6.4642

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5626 -66.2572 -73.0743 3.4988 0.0466 0.5037

JOB |

Energies

Energy Value Units
SCF Done: -869.694505356 Eh
Zero-point correction 0.128500 Eh
Thermal correction to Energy 0.139568 Eh
Thermal correction to Enthalpy 0.140512 Eh
Thermal correction to Gibbs Free Energy 0.091170 Eh
Sum of electronic and zero-point Energies -869.566005 Eh
Sum of electronic and thermal Energies -869.554938 Eh
Sum of electronic and thermal Enthalpies -869.553994 Eh
Sum of electronic and thermal Free Energies -869.603336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5407 6.2778 0.0040 6.4641

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3196 -65.6244 -73.0879 -5.3772 -0.0225 -0.0030

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