GENERAL INFO

Title: 000244100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N3S2
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: -1270.96857784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4699 2.9804 -1.1814 4.0471

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0777 -89.3928 -94.8717 -12.7553 -1.6872 -2.7645

JOB |

Energies

Energy Value Units
SCF Done: -1270.96856549 Eh
Zero-point correction 0.180270 Eh
Thermal correction to Energy 0.194567 Eh
Thermal correction to Enthalpy 0.195511 Eh
Thermal correction to Gibbs Free Energy 0.137840 Eh
Sum of electronic and zero-point Energies -1270.788296 Eh
Sum of electronic and thermal Energies -1270.773999 Eh
Sum of electronic and thermal Enthalpies -1270.773055 Eh
Sum of electronic and thermal Free Energies -1270.830725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8327 2.6104 1.2395 4.0466

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6863 -85.1987 -94.3748 13.4011 -3.3767 2.2117

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