GENERAL INFO

Title: 000246376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9N5S
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: -1095.35619826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0997 -1.1203 0.0275 6.2018

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0492 -105.9188 -99.1609 -0.2421 0.0633 0.0950

JOB |

Energies

Energy Value Units
SCF Done: -1095.35619451 Eh
Zero-point correction 0.187681 Eh
Thermal correction to Energy 0.200534 Eh
Thermal correction to Enthalpy 0.201478 Eh
Thermal correction to Gibbs Free Energy 0.146208 Eh
Sum of electronic and zero-point Energies -1095.168514 Eh
Sum of electronic and thermal Energies -1095.155661 Eh
Sum of electronic and thermal Enthalpies -1095.154717 Eh
Sum of electronic and thermal Free Energies -1095.209986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0179 -1.4988 -0.0033 6.2018

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5323 -106.5042 -99.1596 -1.8215 0.0237 -0.0384

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