GENERAL INFO

Title: 000004585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 4 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: -1275.56766035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6456 -4.5180 -1.2309 7.3349

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9595 -131.6387 -141.6048 -8.8749 -2.7975 0.8471

JOB |

Energies

Energy Value Units
SCF Done: -1275.56758911 Eh
Zero-point correction 0.340229 Eh
Thermal correction to Energy 0.360291 Eh
Thermal correction to Enthalpy 0.361235 Eh
Thermal correction to Gibbs Free Energy 0.291636 Eh
Sum of electronic and zero-point Energies -1275.227360 Eh
Sum of electronic and thermal Energies -1275.207298 Eh
Sum of electronic and thermal Enthalpies -1275.206354 Eh
Sum of electronic and thermal Free Energies -1275.275953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1543 -3.9530 -0.5458 7.3348

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7662 -127.7312 -141.4709 -8.8143 0.1534 -1.1491

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