GENERAL INFO

Title: 000123246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 3 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: -949.171510521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2943 0.3413 -0.3638 4.3232

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8678 -86.4200 -88.0128 11.1202 -4.1626 -5.5173

JOB |

Energies

Energy Value Units
SCF Done: -949.171512178 Eh
Zero-point correction 0.195022 Eh
Thermal correction to Energy 0.207959 Eh
Thermal correction to Enthalpy 0.208904 Eh
Thermal correction to Gibbs Free Energy 0.154631 Eh
Sum of electronic and zero-point Energies -948.976490 Eh
Sum of electronic and thermal Energies -948.963553 Eh
Sum of electronic and thermal Enthalpies -948.962609 Eh
Sum of electronic and thermal Free Energies -949.016881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3171 0.1820 -0.1452 4.3234

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0907 -80.7365 -92.1756 10.4026 1.5002 -2.5632

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