GENERAL INFO

Title: 000113703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -951.541524122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8172 4.5579 -3.1204 5.8149

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2198 -96.7256 -87.2792 -3.9022 5.8428 13.3907

JOB |

Energies

Energy Value Units
SCF Done: -951.541491558 Eh
Zero-point correction 0.237831 Eh
Thermal correction to Energy 0.252311 Eh
Thermal correction to Enthalpy 0.253255 Eh
Thermal correction to Gibbs Free Energy 0.196200 Eh
Sum of electronic and zero-point Energies -951.303660 Eh
Sum of electronic and thermal Energies -951.289181 Eh
Sum of electronic and thermal Enthalpies -951.288236 Eh
Sum of electronic and thermal Free Energies -951.345291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5455 4.7111 -3.3650 5.8151

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8287 -91.9152 -88.3020 -6.4016 8.6879 11.4257

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