GENERAL INFO

Title: 000237282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20N4O4S
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: -1500.05778433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3727 -0.4634 -1.9158 3.9064

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8792 -141.0027 -159.7609 7.4122 -2.7232 -5.0734

JOB |

Energies

Energy Value Units
SCF Done: -1500.05760513 Eh
Zero-point correction 0.346297 Eh
Thermal correction to Energy 0.367343 Eh
Thermal correction to Enthalpy 0.368287 Eh
Thermal correction to Gibbs Free Energy 0.294877 Eh
Sum of electronic and zero-point Energies -1499.711308 Eh
Sum of electronic and thermal Energies -1499.690263 Eh
Sum of electronic and thermal Enthalpies -1499.689318 Eh
Sum of electronic and thermal Free Energies -1499.762728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3544 1.3839 1.4458 3.9061

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6594 -150.6150 -149.4503 -4.6180 7.0111 -10.7338

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