GENERAL INFO

Title: 000215686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15N3OS
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: -988.610957228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9761 -0.2173 1.0703 1.4648

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5853 -89.1179 -97.6796 1.5568 6.0363 1.7333

JOB |

Energies

Energy Value Units
SCF Done: -988.610921916 Eh
Zero-point correction 0.237358 Eh
Thermal correction to Energy 0.252137 Eh
Thermal correction to Enthalpy 0.253082 Eh
Thermal correction to Gibbs Free Energy 0.194789 Eh
Sum of electronic and zero-point Energies -988.373564 Eh
Sum of electronic and thermal Energies -988.358785 Eh
Sum of electronic and thermal Enthalpies -988.357840 Eh
Sum of electronic and thermal Free Energies -988.416133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9860 0.0493 1.0820 1.4647

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7490 -89.0201 -97.8387 0.7189 -6.1832 -0.5834

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