GENERAL INFO

Title: 000134967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 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: -987.185462545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2787 -1.5591 -0.4088 3.6535

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7832 -86.3904 -96.9480 -0.6014 0.7598 4.0299

JOB |

Energies

Energy Value Units
SCF Done: -987.185453032 Eh
Zero-point correction 0.199250 Eh
Thermal correction to Energy 0.212329 Eh
Thermal correction to Enthalpy 0.213273 Eh
Thermal correction to Gibbs Free Energy 0.158039 Eh
Sum of electronic and zero-point Energies -986.986203 Eh
Sum of electronic and thermal Energies -986.973124 Eh
Sum of electronic and thermal Enthalpies -986.972180 Eh
Sum of electronic and thermal Free Energies -987.027414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2988 1.5577 0.2008 3.6536

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1607 -85.5626 -97.8951 1.1593 -0.8139 2.2319

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