GENERAL INFO

Title: 000072772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 5 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: -1057.37258382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1423 -3.5005 -0.6933 4.1622

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3659 -91.6925 -104.4745 4.9725 -0.3147 1.7939

JOB |

Energies

Energy Value Units
SCF Done: -1057.37260659 Eh
Zero-point correction 0.183245 Eh
Thermal correction to Energy 0.195907 Eh
Thermal correction to Enthalpy 0.196852 Eh
Thermal correction to Gibbs Free Energy 0.143935 Eh
Sum of electronic and zero-point Energies -1057.189361 Eh
Sum of electronic and thermal Energies -1057.176699 Eh
Sum of electronic and thermal Enthalpies -1057.175755 Eh
Sum of electronic and thermal Free Energies -1057.228672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9552 3.5720 0.8618 4.1623

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9586 -93.6526 -104.0730 -5.2056 0.1308 2.6697

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