GENERAL INFO

Title: 000200643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 3 O 1 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: -985.047551133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0622 -1.7270 1.8383 4.7816

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9296 -87.1743 -91.9906 -2.7540 -7.5529 3.3050

JOB |

Energies

Energy Value Units
SCF Done: -985.047552441 Eh
Zero-point correction 0.171426 Eh
Thermal correction to Energy 0.183385 Eh
Thermal correction to Enthalpy 0.184329 Eh
Thermal correction to Gibbs Free Energy 0.132134 Eh
Sum of electronic and zero-point Energies -984.876126 Eh
Sum of electronic and thermal Energies -984.864168 Eh
Sum of electronic and thermal Enthalpies -984.863223 Eh
Sum of electronic and thermal Free Energies -984.915419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1191 -1.8275 -1.5967 4.7809

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1880 -88.0958 -91.0347 2.4468 -7.5525 -3.2823

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