GENERAL INFO

Title: 000046342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 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: -915.832818605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1819 -0.7918 1.9534 2.1156

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8738 -92.7516 -87.0226 -6.1067 -3.9671 -1.2038

JOB |

Energies

Energy Value Units
SCF Done: -915.832780887 Eh
Zero-point correction 0.275941 Eh
Thermal correction to Energy 0.291541 Eh
Thermal correction to Enthalpy 0.292485 Eh
Thermal correction to Gibbs Free Energy 0.231814 Eh
Sum of electronic and zero-point Energies -915.556840 Eh
Sum of electronic and thermal Energies -915.541240 Eh
Sum of electronic and thermal Enthalpies -915.540296 Eh
Sum of electronic and thermal Free Energies -915.600967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1564 0.8277 1.9408 2.1157

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8446 -91.9068 -87.3410 -6.4074 3.5949 2.0939

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