GENERAL INFO

Title: 000237639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11N3S
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: -835.018856211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4645 1.4571 -0.0032 1.5294

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7878 -61.8698 -76.0847 4.2843 0.0082 -0.0092

JOB |

Energies

Energy Value Units
SCF Done: -835.018850504 Eh
Zero-point correction 0.174870 Eh
Thermal correction to Energy 0.186337 Eh
Thermal correction to Enthalpy 0.187281 Eh
Thermal correction to Gibbs Free Energy 0.136530 Eh
Sum of electronic and zero-point Energies -834.843980 Eh
Sum of electronic and thermal Energies -834.832513 Eh
Sum of electronic and thermal Enthalpies -834.831569 Eh
Sum of electronic and thermal Free Energies -834.882321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4135 1.4725 0.0036 1.5294

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3006 -61.3394 -76.0849 -3.7437 0.0088 0.0126

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