GENERAL INFO

Title: 000035130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1019.31618465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2507 2.9289 0.9992 3.3378

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3598 -88.6461 -89.5855 6.5225 1.8914 2.3701

JOB |

Energies

Energy Value Units
SCF Done: -1019.31620490 Eh
Zero-point correction 0.177072 Eh
Thermal correction to Energy 0.190389 Eh
Thermal correction to Enthalpy 0.191334 Eh
Thermal correction to Gibbs Free Energy 0.135076 Eh
Sum of electronic and zero-point Energies -1019.139133 Eh
Sum of electronic and thermal Energies -1019.125815 Eh
Sum of electronic and thermal Enthalpies -1019.124871 Eh
Sum of electronic and thermal Free Energies -1019.181129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0057 3.1802 -0.1289 3.3379

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5179 -87.2240 -91.0116 5.4720 -0.7442 0.8252

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