GENERAL INFO

Title: 000005487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 Cl 1 N 5 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: -1478.60897234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1059 -1.0528 -2.2270 3.2408

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0636 -106.6739 -107.3410 6.3473 -5.7106 0.9884

JOB |

Energies

Energy Value Units
SCF Done: -1478.60897111 Eh
Zero-point correction 0.166816 Eh
Thermal correction to Energy 0.180769 Eh
Thermal correction to Enthalpy 0.181713 Eh
Thermal correction to Gibbs Free Energy 0.124480 Eh
Sum of electronic and zero-point Energies -1478.442155 Eh
Sum of electronic and thermal Energies -1478.428202 Eh
Sum of electronic and thermal Enthalpies -1478.427258 Eh
Sum of electronic and thermal Free Energies -1478.484491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0653 0.9850 -2.2947 3.2405

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4309 -107.4528 -107.5693 6.1808 5.1614 -0.9825

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