GENERAL INFO

Title: 000285727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9N5S
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: -1057.28208193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5790 -0.1885 -0.0216 0.6093

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6459 -106.6515 -95.5215 -7.4987 0.2643 -0.4290

JOB |

Energies

Energy Value Units
SCF Done: -1057.28206976 Eh
Zero-point correction 0.180795 Eh
Thermal correction to Energy 0.194479 Eh
Thermal correction to Enthalpy 0.195423 Eh
Thermal correction to Gibbs Free Energy 0.138424 Eh
Sum of electronic and zero-point Energies -1057.101274 Eh
Sum of electronic and thermal Energies -1057.087591 Eh
Sum of electronic and thermal Enthalpies -1057.086646 Eh
Sum of electronic and thermal Free Energies -1057.143646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5862 0.1671 0.0011 0.6096

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8143 -106.0459 -95.5258 -8.1573 0.0030 0.0611

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